About 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 121379985) has the molecular formula C28H32F3N5O2
and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
Molecular Properties
| Compound Name | 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one |
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| PubChem CID | 121379985 |
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| Molecular Formula | C28H32F3N5O2 |
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| Molecular Weight | 527.59 g/mol |
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| Exact Mass | 527.25 |
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| IUPAC Name | 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one |
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| SMILES | COCCn1c(-c2ccc(C(F)(F)F)cc2)nc(CN2CCC(N3Cc4ccccc4NC3=O)CC2)c1C |
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| InChI | InChI=1S/C28H32F3N5O2/c1-19-25(32-26(35(19)15-16-38-2)20-7-9-22(10-8-20)28(29,30)31)18-34-13-11-23(12-14-34)36-17-21-5-3-4-6-24(21)33-27(36)37/h3-10,23H,11-18H2,1-2H3,(H,33,37) |
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| InChIKey | OMMUMJIPKJDCPI-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 62.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.59 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 121379985) is 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is COCCn1c(-c2ccc(C(F)(F)F)cc2)nc(CN2CCC(N3Cc4ccccc4NC3=O)CC2)c1C.
What is the InChIKey of 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is OMMUMJIPKJDCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-19-25(32-26(35(19)15-16-38-2)20-7-9-22(10-8-20)28(29,30)31)18-34-13-11-23(12-14-34)36-17-21-5-3-4-6-24(21)33-27(36)37/h3-10,23H,11-18H2,1-2H3,(H,33,37).
What are the key properties of 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 527.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 121379985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).